GENERAL INFO

Title: Tebufenpyrad_CONF147_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346372
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H24ClN3O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1400.40428809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7285 0.0219 -3.8801 3.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7490 -138.0497 -145.9985 0.7210 3.4571 8.0181

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Energies

Energy Value Units
SCF Done: -1400.40428809 Eh
Zero-point correction 0.393586 Eh
Thermal correction to Energy 0.417461 Eh
Thermal correction to Enthalpy 0.418405 Eh
Thermal correction to Gibbs Free Energy 0.337857 Eh
Sum of electronic and zero-point Energies -1400.010702 Eh
Sum of electronic and thermal Energies -1399.986827 Eh
Sum of electronic and thermal Enthalpies -1399.985883 Eh
Sum of electronic and thermal Free Energies -1400.066431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7285 0.0219 -3.8801 3.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7490 -138.0497 -145.9985 0.7210 3.4571 8.0181

JOB |

Energies

Energy Value Units
SCF Done: -1400.40428809 Eh

Energy Value Units
HF -1400.4042881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7285 0.0219 -3.8801 3.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7490 -138.0497 -145.9985 0.7210 3.4571 8.0181

JOB |

Energies

Energy Value Units
SCF Done: -1400.40428809 Eh

Energy Value Units
HF -1400.4042881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7285 0.0219 -3.8801 3.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7490 -138.0497 -145.9985 0.7210 3.4571 8.0181

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1400.47208759 Eh

Energy Value Units
HF -1400.4720876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6545 0.0360 -3.8233 3.8791

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2048 -138.0595 -145.6130 0.7755 3.4475 8.0378

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